Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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TLDR
In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
Citations
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NH3 adsorption on the brönsted and Lewis acid sites of V2O5(010): A periodic density functional study
Xilin Yin,Huanmei Han,Isao Gunji,Akira Endou,S. Salai Cheettu Ammal,Momoji Kubo,Akira Miyamoto +6 more
TL;DR: In this article, the results indicate that ammonia adsorption takes place on both the Bronsted and Lewis sites of V2O5 surface and that the adsorbing on the Lewis sites is more favorable energetically.
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Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: Among the tested DFT methods, PWB6K gives the best performance with an average error equal to only 30% of the average binding energy and is recommended for exploring the potential energy surfaces of organic complexes and clusters and supramolecular assemblies.
Journal ArticleDOI
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
Fang Liu,Fang Liu,Nathan Luehr,Nathan Luehr,Heather J. Kulik,Heather J. Kulik,Todd J. Martínez,Todd J. Martínez +7 more
TL;DR: This work extends the use of GPUs to accelerate electronic structure calculations including C-PCM solvation and proposes two strategies to improve the solution of the required linear equations: a dynamic convergence threshold and a randomized block-Jacobi preconditioner.
Journal ArticleDOI
Formation of five- and six-membered heterocyclic rings under radical cyclisation conditions
TL;DR: In this paper, a review describes the formation of five-and six-membered heterocyclic rings in various organic molecules by radical cyclisation and covers mostly the literature published in 2005.
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Thermodynamic and kinetic hydricities of metal-free hydrides
Stefan Ilic,Stefan Ilic,Abdulaziz Alherz,Charles B. Musgrave,Charles B. Musgrave,Ksenija D. Glusac,Ksenija D. Glusac +6 more
TL;DR: This review summarizes reported experimental and calculated hydricity values for more than 200 metal-free hydride donors, including carbon-, boron-, nitrogen- and silicon-based hydrides, and describes different experimental and computational methods used to obtain these thermodynamic and kinetic parameters.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.